1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

C27H25N3O3S — CID 3840325

IUPAC1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CC(Oc4ccccc4)C3)cs2)CC1
InChIInChI=1S/C27H25N3O3S/c31-25(12-11-20-7-3-1-4-8-20)29-15-13-21(14-16-29)26-28-24(19-34-26)27(32)30-17-23(18-30)33-22-9-5-2-6-10-22/h1-10,19,21,23H,13-18H2
InChIKeyVHOMIVZOGUYRKQ-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.80
Rot. Bonds4

About 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 3840325) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID3840325
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CC(Oc4ccccc4)C3)cs2)CC1
InChIInChI=1S/C27H25N3O3S/c31-25(12-11-20-7-3-1-4-8-20)29-15-13-21(14-16-29)26-28-24(19-34-26)27(32)30-17-23(18-30)33-22-9-5-2-6-10-22/h1-10,19,21,23H,13-18H2
InChIKeyVHOMIVZOGUYRKQ-UHFFFAOYSA-N
XLogP3.80
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3701083
3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
CID 3825039
1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 23969396
N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3861771
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862959
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3862433
N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3818055
N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3875923
[2-(furan-2-yl)-1,3-thiazol-4-yl]-(3-phenoxypyrrolidin-1-yl)methanone
CID 56790806
4-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 66887389
1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-yn-1-one
CID 62917934

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 3840325) is 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CC(Oc4ccccc4)C3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is VHOMIVZOGUYRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c31-25(12-11-20-7-3-1-4-8-20)29-15-13-21(14-16-29)26-28-24(19-34-26)27(32)30-17-23(18-30)33-22-9-5-2-6-10-22/h1-10,19,21,23H,13-18H2.
What are the key properties of 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 471.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 3840325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).